Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive

CL-20/HMX-solvent interface models were established to understand the effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal. The molecular dynamics simulations were applied to theoretically investigate the interactions of CL-20/HMX cocrystal surfaces and dimethyl sulfoxide/acetonitrile co-solvents. The binding energies were calculated, and the interaction between solvent molecules and CL-20/HMX cocrystal faces was analyzed. The results show that molecular interactions would be affected by the mole ratios of solvent, and the comparison of the binding energies with different mole ratios revealed that dimethyl sulfoxide/acetonitrile with mole ratio of 1:3 favors the formation of CL-20/HMX cocrystal.Graphical Abstract